Molecule card · MolClass #45370

24805845

24805845: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24805845Mitochondrial Fusion · compound_name
MolClass ID: 45370
InChIKey: WINYVYONELSCST-UHFFFAOYSA-N
Canonical SMILES: CC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c2ccccc2
Standard InChI: InChI=1S/C20H29N2O/c1-17(2)22(3,4)16-20(23)15-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20,23H,15-16H2,1-4H3/q+1
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.67; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24805845